Wyerone acid
PubChem CID: 5281156
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| Compound Synonyms | Wyerone acid, 54954-14-2, 5ACW5SO3T4, UNII-5ACW5SO3T4, (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid, DTXSID60415075, 2-Propenoic acid, 3-(5-((4Z)-1-oxo-4-hepten-2-ynyl)-2-furanyl)-, (2E)-, C08466, (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid, AC1NQY4N, (2Z)-3-(5-((4Z)-hept-4-en-2-ynoyl)furan-2-yl)prop-2-enoate, (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoate, (E)-3-(5-((Z)-hept-4-en-2-ynoyl)-2-furyl)prop-2-enoic acid, 2-Propenoic acid, 3-[5-[(4Z)-1-oxo-4-hepten-2-ynyl]-2-furanyl]-, (2E)-, CHEBI:10046, DTXCID20365926, Q27108565 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | CC/C=CC#CC=O)cccco5)/C=C/C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLZFXXJOALTVDA-JWAQTBJPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.973 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.63 |
| Synonyms | wyerone acid |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)O, cC(=O)C#C/C=CC, coc |
| Compound Name | Wyerone acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.036431155555555 |
| Inchi | InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+ |
| Smiles | CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all